Chemoinformaics analysis of 1-Methyl-1,3-cyclohexadiene


Molecular Weight 94.157 nRot 0
Heavy Atom Molecular Weight 84.077 nRig 6
Exact Molecular Weight 94.0782 nRing 1
Solubility: LogS -2.007 nHRing 0
Solubility: LogP 2.038 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 17 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 7 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 18.3579
nHD 0 BPOL 10.0321
QED 0.432
Synth 2.916
Natural Product Likeliness 3.143
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0.013
HIA 0.004
CACO-2 -4.386
MDCK 0.0000301
BBB 0.922
PPB 0.775388
VDSS 2.626
FU 0.290041
CYP1A2-inh 0.395
CYP1A2-sub 0.863
CYP2c19-inh 0.115
CYP2c19-sub 0.909
CYP2c9-inh 0.031
CYP2c9-sub 0.814
CYP2d6-inh 0.125
CYP2d6-sub 0.913
CYP3a4-inh 0.009
CYP3a4-sub 0.325
CL 1.775
T12 0.744
hERG 0.035
Ames 0.146
ROA 0.539
SkinSen 0.961
Carcinogencity 0.793
EI 0.99
Respiratory 0.968
NR-Aromatase 0.005
Antiviral No
Prediction 0.92963